Receptor
PDB id Resolution Class Description Source Keywords
1VF1 1.77 Å EC: 2.5.1.18 CGSTA1-1 IN COMPLEX WITH GLUTATHIONE GALLUS GALLUS GLUTATHIONE DETOXIFICATION TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CHICKEN GLUTATHIONE S-TRANSFE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:2457;
Valid;
none;
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307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VF1 1.77 Å EC: 2.5.1.18 CGSTA1-1 IN COMPLEX WITH GLUTATHIONE GALLUS GALLUS GLUTATHIONE DETOXIFICATION TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CHICKEN GLUTATHIONE S-TRANSFE TO BE PUBLISHED
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
2 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
6 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
10 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
11 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
12 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
18 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
19 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
20 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
21 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 2VCT - ASD C19 H26 O2 C[C@]12CCC....
24 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
25 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
26 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
28 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
29 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
30 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 2ON5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
5 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
9 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
12 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
14 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
15 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
20 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
21 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 2VCT - ASD C19 H26 O2 C[C@]12CCC....
23 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
24 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
25 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
26 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
27 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
28 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VF1; Ligand: GSH; Similar sites found: 127
This union binding pocket(no: 1) in the query (biounit: 1vf1.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.001344 0.43729 None
2 2QLX RM4 0.004002 0.43586 None
3 1TUV VK3 0.02967 0.4073 None
4 1SS4 GSH 0.001473 0.50079 1.30719
5 1SS4 CIT 0.002904 0.47648 1.30719
6 4TMK T5A 0.0139 0.42845 1.40845
7 3F81 STT 0.01532 0.42178 1.63934
8 2BKA NDP 0.00177 0.41455 1.74672
9 2BNF UTP 0.003976 0.41292 1.74672
10 4KCF AKM 0.002313 0.40259 1.74672
11 1O9U ADZ 0.003192 0.45589 2.18341
12 1Q11 TYE 0.00104 0.4419 2.18341
13 2NLI LAC 0.002759 0.42936 2.18341
14 2NLI FMN 0.002759 0.42936 2.18341
15 3Q9T FAY 0.005943 0.40644 2.18341
16 3LTW HLZ 0.00404 0.42912 2.62009
17 1R6D NAD 0.004895 0.42214 2.62009
18 3I28 34N 0.006997 0.41128 2.62009
19 2C5S AMP 0.006319 0.40453 2.62009
20 2Z9V PXM 0.009392 0.40232 2.62009
21 3UR0 SVR 0.01176 0.40096 2.62009
22 1C1L GAL BGC 0.02124 0.40234 2.91971
23 3KMZ EQO 0.0002426 0.44189 3.05677
24 2V7T SAH 0.01253 0.42309 3.05677
25 2QCX PF1 0.007625 0.41126 3.05677
26 1KBJ FMN 0.001812 0.4096 3.05677
27 4DEC 3PG 0.002163 0.40847 3.05677
28 4DEC UDP 0.002163 0.40847 3.05677
29 3FPZ AHZ 0.02345 0.40794 3.05677
30 2C31 TZD 0.02028 0.40791 3.05677
31 1WDA BAG 0.008008 0.4004 3.05677
32 4IAE 1DX 0.009771 0.41007 3.1746
33 4O1M NAD 0.0008846 0.42674 3.49345
34 2P2V CSF 0.00326 0.42656 3.49345
35 2C7G ODP 0.013 0.40633 3.49345
36 2C7G FAD 0.01355 0.40633 3.49345
37 4G1V FAD 0.003469 0.40272 3.49345
38 1T0S BML 0.0184 0.41119 3.93013
39 1H82 GZZ 0.01967 0.40259 3.93013
40 1H82 FAD 0.01755 0.40259 3.93013
41 4F8L GAL 0.003637 0.4722 4.13793
42 3BY8 MLT 0.01137 0.41493 4.22535
43 3CXQ GLP 0.003649 0.42499 4.34783
44 4G10 GSH 0.00003222 0.44753 4.36681
45 1MDZ DCS 0.002634 0.41373 4.36681
46 2CKM AA7 0.005112 0.4119 4.36681
47 1MDZ PLP 0.002795 0.41152 4.36681
48 3OND ADN 0.009256 0.40746 4.36681
49 3OND NAD 0.009256 0.40746 4.36681
50 3NYQ MCA 0.005233 0.40167 4.36681
51 3NYQ AMP 0.005653 0.40167 4.36681
52 2ZX7 ZX7 0.004771 0.40122 4.36681
53 1GSA ADP 0.002439 0.40005 4.36681
54 2OD9 A1R NCA 0.0009059 0.42637 4.80349
55 1HV9 UD1 0.003486 0.42103 4.80349
56 1Y42 TYR 0.005761 0.41113 4.80349
57 1HDR NAD 0.01023 0.40659 4.80349
58 2HNK SAH 0.001277 0.40583 4.80349
59 1FWY UD1 0.004065 0.40564 4.80349
60 1I52 CTP 0.003443 0.40563 4.80349
61 2YPO PHE 0.003602 0.40493 4.80349
62 4A3R CIT 0.005671 0.40394 4.80349
63 2J7T 274 0.003943 0.40216 4.80349
64 1OYB FMN 0.0007194 0.4201 5.24017
65 1JIL 485 0.000721 0.41422 5.24017
66 1ME8 RVP 0.01746 0.41321 5.24017
67 4R33 TRP 0.004743 0.40444 5.24017
68 4R33 SAH 0.004743 0.40444 5.24017
69 2XK9 XK9 0.006121 0.40159 5.24017
70 3UEC ALA ARG TPO LYS 0.001016 0.46328 5.47945
71 2PP3 LGT 0.0006994 0.42641 5.67686
72 4N02 FNR 0.005862 0.41832 5.67686
73 2NCD ADP 0.01317 0.40106 5.67686
74 2YVF NAD 0.02286 0.40061 5.67686
75 3S9K CIT 0.005512 0.46754 5.9322
76 4FWE FAD 0.001279 0.43655 6.11354
77 1SOW NAD 0.001392 0.42247 6.11354
78 1YBH FAD 0.002467 0.4217 6.11354
79 3UXL CFI 0.03142 0.40641 6.11354
80 2GYI HYA 0.02108 0.40324 6.11354
81 3CKJ CIT 0.002124 0.40876 6.68693
82 2Y7P SAL 0.008633 0.40384 6.88073
83 1QY1 PRZ 0.001378 0.40667 6.89655
84 2V5E SCR 0.01206 0.43478 6.93069
85 4RJK PYR 0.01039 0.44715 6.9869
86 4NM5 ADP 0.001761 0.4049 7.42358
87 1M7Y PPG 0.0006345 0.4319 7.86026
88 1WVC CTP 0.03887 0.40074 7.86026
89 4NAT ADP 0.03053 0.40417 8.125
90 4CS4 ANP 0.001256 0.43034 8.29694
91 4CS4 AXZ 0.001868 0.43034 8.29694
92 3QV9 QV7 0.009173 0.40781 8.29694
93 1Y9Q MED 0.01534 0.40333 8.33333
94 1V7R CIT 0.02552 0.41764 8.60215
95 1F1V DHY 0.0004951 0.44883 8.73362
96 1C0I BE2 0.00398 0.41976 8.73362
97 1C0I FAD 0.00398 0.41976 8.73362
98 1TIW TFB 0.007477 0.40273 8.73362
99 1TIW FAD 0.007477 0.40273 8.73362
100 2YC5 6BC 0.007134 0.40028 8.77193
101 1YOA FMN 0.02525 0.42587 8.80503
102 1RZM E4P 0.004979 0.43148 9.17031
103 2J07 HDF 0.004645 0.4198 9.17031
104 2J07 FAD 0.004645 0.4198 9.17031
105 1RZM PEP 0.003701 0.41909 9.17031
106 3CBG SAH 0.0009084 0.4044 9.17031
107 3L4N GSH 0.009875 0.42283 9.44882
108 1Z44 NPO 0.005826 0.46097 10.0437
109 3DGB MUC 0.004515 0.40108 10.4803
110 4AT0 FAD 0.003652 0.42296 10.917
111 1QO0 BMD 0.007279 0.41776 11.7904
112 3LZW NAP 0.01317 0.40819 11.7904
113 2Q37 3AL 0.0004484 0.46396 12.1547
114 2F01 BTN 0.002645 0.43989 12.5984
115 2F01 BTQ 0.003399 0.43555 12.5984
116 3ZPG 5GP 0.02538 0.41073 13.9738
117 4DEM YS4 0.008362 0.42737 14.8472
118 2JAC GSH 0.003882 0.44535 17.2727
119 4OYA 1VE 0.04917 0.40148 20.0873
120 2AMV BIN 0.00745 0.41271 24.4541
121 1LC8 33P 0.0002754 0.43995 25.7642
122 4TR1 GSH 0.01342 0.41574 27.1739
123 3GX0 GDS 0.004649 0.40103 29.7674
124 1K0D GSH 0.003076 0.40616 31.441
125 3ISO GSH 0.000172 0.51229 40.367
126 5H5L GSH 0.01019 0.43862 49.505
127 3W8S GSH 0.000004762 0.46029 49.5146
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